Treatment of collinear and noncollinear electron spin within an approximate density functional based method

Kohler, Christof and Frauenheim, Thomas and Hourahine, Ben and Seifert, Gotthard and Sternberg, Michael (2007) Treatment of collinear and noncollinear electron spin within an approximate density functional based method. Journal of Physical Chemistry A, 111 (26). pp. 5622-5629. ISSN 1089-5639 (https://doi.org/10.1021/jp068802p)

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Abstract

We report benchmark calculations of the density functional based tight-binding method concerning the magnetic properties of small iron clusters (Fe-2 to Fe-5) and the Fe-13 icosahedron. Energetics and stability with respect to changes of cluster geometry of collinear and noncollinear spin configurations are in good agreement with ab initio results. The inclusion of spin-orbit coupling has been tested for the iron dimer.

ORCID iDs

Kohler, Christof, Frauenheim, Thomas, Hourahine, Ben ORCID logoORCID: https://orcid.org/0000-0002-7667-7101, Seifert, Gotthard and Sternberg, Michael;
  • Item type:Article
    ID code:31168
    Dates:
    Date
    Event
    5 July 2007
    Published
    Subjects:Science > Physics
    Department:Faculty of Science > Physics
    Depositing user: Pure Administrator
    Date deposited:01 Jul 2011 13:36
    Last modified:11 Nov 2024 09:44
    URI:https://strathprints.strath.ac.uk/id/eprint/31168
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